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Ab initio simulations that account for nuclear quantum effects have been usedto examine the order-disorder transition in squaric acid, a prototypicalH-bonded antiferroelectric crystal. Our simulations reproduce the >100 Kdifference in transition temperature observed upon deuteration as well as thestrong geometrical isotope effect observed on intermolecular separations withinthe crystal. We find that collective transfer of protons along the H-bondingchains - facilitated by quantum mechanical tunneling - is critical to theorder-disorder transition and the geometrical isotope effect. This sheds lighton the origin of isotope effects and the importance of tunneling in squaricacid which likely extends to other H-bonded ferroelectrics.

Ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effects